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Compound Detail

CHEMBL4439013

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O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC(C3CCC3)C3CCC3)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439013
Phase Preclinical
Structure Type MOL
InChI Key NGHXZSXZJYSIMT-BGIGGGFGSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

407.9
MW (Da)
2.06
ALogP
8
HBA
3
HBD
105.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26ClN5O3
MW 407.90
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.40

Activity Summary

Ki 8 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL3688
 Ki 9.15 9.15 0.7 1
Adenosine receptor A1
CHEMBL226
 Ki 8.31 8.31 4.9 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.18 6.18 662.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.16 6.16 690.0 1
Adenosine receptor A3
CHEMBL1075269
 Ki 5.68 5.68 2110.0 1
Translocator protein
CHEMBL5742
 Ki 5.4 5.4 3980.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.28 5.28 5200.0 1
Adenosine receptor A3
CHEMBL256
 Ki 4.78 4.78 16600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.71 nM 9.15 Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine recep... 30605331
Adenosine receptor A1 Ki = 4.9 nM 8.31 Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine recep... 30605331
Sigma intracellular receptor 2 Ki = 662.0 nM 6.18 Inhibition of sigma receptor 2 (unknown origin) 30605331
Sigma non-opioid intracellular receptor 1 Ki = 690.0 nM 6.16 Inhibition of sigma receptor 1 (unknown origin) 30605331
Adenosine receptor A3 Ki = 2110.0 nM 5.68 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... 30605331
Translocator protein Ki = 3980.0 nM 5.4 Inhibition of TSPO (unknown origin) 30605331
Adenosine receptor A2a Ki = 5200.0 nM 5.28 Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5-N-ethylcarboxamidoa... 30605331
Adenosine receptor A3 Ki = 16600.0 nM 4.78 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... 30605331

Literature References

PubMed DOI Target Context # Activities
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A1 2
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A3 2
30605331 10.1021/acs.jmedchem.8b01662 Mus musculus 2
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A2a 1
30605331 10.1021/acs.jmedchem.8b01662 Sigma intracellular receptor 2 1
30605331 10.1021/acs.jmedchem.8b01662 Translocator protein 1
30605331 10.1021/acs.jmedchem.8b01662 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine